Accessing workflow data¶
Much like the
simmate.workflows module, this module brings together all database tables that are linked to workflows and organizes them by application for convenience.
The getting-started tutorials will teach you how to run workflows and access their results. But as a review:
from simmate.workflows.static_energy import mit_workflow # runs the workflow and returns a status status = mit_workflow.run(structure=...) # gives the DatabaseTable where ALL results are stored mit_workflow.database_table
You can also access a table directly with...
# connects to the database from simmate.database import connect from simmate.database.workflow_results import MITStaticEnergy # NOTE: MITStaticEnergy here is the exact same as database_table in the codeblock # above this one. These are just two different ways of accessing it. MITStaticEnergy.objects.filter(...)
Location of Each Table's Source-code¶
The code that defines these tables are located in the corresponding
simmate.apps module. We make tables accessible here because users often want to search for results by technique -- not by their app name. For example, the results from all static energy calculations that use VASP under MIT project settings can be imported with...
from simmate.database.workflow_results import MITStaticEnergy
Alternatively, this same database table could have been imported with...
from simmate.apps.vasp.database.energy import MITStaticEnergy